Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-3.7676,-.0211,2.0767;-2.5522,-.0392,.6027;-1.0256,.0389,1.2138;-2.6133,1.1926,-.3841;-2.5714,-1.2951,-.3677;1.4449,.1341,-1.1364;.1277,.0423,-.8038;2.1967,.2345,-.0338;3.6382,.3357,-.2052;.1025,.0955,.4938;1.3896,.2181,1.0588;-2.7386,1.1662,-1.8268;-2.8453,-2.641,.0781;4.4557,.5042,.9139;4.22,.2649,-1.4726;5.8286,.6024,.7666;5.5951,.3615,-1.6119;-2.3057,2.5096,-2.3501;-1.6823,-3.2503,.8199;6.4029,.5314,-.4962;1.6525,.2801,2.101;-2.1176,.376,-2.2444;-3.7813,.96,-2.0742;-3.7503,-2.6396,.6887;-3.0564,-3.1925,-.8363;4.022,.5603,1.9042;3.6104,.1304,-2.3562;-2.4144,2.5175,-3.4352;-2.9148,3.3196,-1.9483;-1.2588,2.7076,-2.1171;-1.9056,-4.2992,1.0189;-.7656,-3.2108,.2314;-1.5053,-2.768,1.7816;6.452,.7341,1.6411;6.0359,.3054,-2.5985;7.4763,.6095,-.61; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1871.7796060633 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.190e-06 Time for diagonalization 0.338 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.285 sec Total time needed 0.627 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-3.7676,-.0211,2.0767;-2.5522,-.0392,.6027;-1.0256,.0389,1.2138;-2.6133,1.1926,-.3841;-2.5714,-1.2951,-.3677;1.4449,.1341,-1.1364;.1277,.0423,-.8038;2.1967,.2345,-.0338;3.6382,.3357,-.2052;.1025,.0955,.4938;1.3896,.2181,1.0588;-2.7386,1.1662,-1.8268;-2.8453,-2.641,.0781;4.4557,.5042,.9139;4.22,.2649,-1.4726;5.8286,.6024,.7666;5.5951,.3615,-1.6119;-2.3057,2.5096,-2.3501;-1.6823,-3.2503,.8199;6.4029,.5314,-.4962;1.6525,.2801,2.101;-2.1176,.376,-2.2444;-3.7813,.96,-2.0742;-3.7503,-2.6396,.6887;-3.0564,-3.1925,-.8363;4.022,.5603,1.9042;3.6104,.1304,-2.3562;-2.4144,2.5175,-3.4352;-2.9148,3.3196,-1.9483;-1.2588,2.7076,-2.1171;-1.9056,-4.2992,1.0189;-.7656,-3.2108,.2314;-1.5053,-2.768,1.7816;6.452,.7341,1.6411;6.0359,.3054,-2.5985;7.4763,.6095,-.61; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-3.7676,-.0211,2.0767;-2.5522,-.0392,.6027;-1.0256,.0389,1.2138;-2.6133,1.1926,-.3841;-2.5714,-1.2951,-.3677;1.4449,.1341,-1.1364;.1277,.0423,-.8038;2.1967,.2345,-.0338;3.6382,.3357,-.2052;.1025,.0955,.4938;1.3896,.2181,1.0588;-2.7386,1.1662,-1.8268;-2.8453,-2.641,.0781;4.4557,.5042,.9139;4.22,.2649,-1.4726;5.8286,.6024,.7666;5.5951,.3615,-1.6119;-2.3057,2.5096,-2.3501;-1.6823,-3.2503,.8199;6.4029,.5314,-.4962;1.6525,.2801,2.101;-2.1176,.376,-2.2444;-3.7813,.96,-2.0742;-3.7503,-2.6396,.6887;-3.0564,-3.1925,-.8363;4.022,.5603,1.9042;3.6104,.1304,-2.3562;-2.4144,2.5175,-3.4352;-2.9148,3.3196,-1.9483;-1.2588,2.7076,-2.1171;-1.9056,-4.2992,1.0189;-.7656,-3.2108,.2314;-1.5053,-2.768,1.7816;6.452,.7341,1.6411;6.0359,.3054,-2.5985;7.4763,.6095,-.61; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2140 GEPOL Volume 2143.1374 GEPOL Surface-area 1203.1866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1600.38647372 1871.77960606 -3472.16607979 -5917.47744495 2445.31136516 -0.02276878 -3195.65091096 1595.26443723 2.00321078 81.999985013822 81.999985013822 163.999970027644 -117.830447312891 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4029 -2103.6370 -526.0560 -525.0993 -524.5535 -524.4483 -393.8195 -282.6186 -281.9871 -281.2758 -281.2252 -280.4817 -280.0209 -280.0053 -279.9564 -279.9032 -279.8740 -279.8642 -279.3075 -279.2610 -217.9933 -184.8278 -162.3031 -162.1447 -162.1404 -134.5898 -134.5693 -134.5010 -35.1656 -33.6160 -32.3202 -31.6364 -27.3718 -26.7725 -25.5335 -24.5762 -23.8963 -23.7660 -23.7464 -23.1195 -21.0743 -20.7400 -20.5024 -20.2533 -19.7557 -19.3570 -18.0869 -18.0401 -17.2464 -16.6842 -16.6625 -16.6045 -16.0986 -15.7726 -15.5802 -15.2371 -15.0381 -14.8156 -14.5275 -14.3466 -14.2533 -14.0610 -14.0440 -13.4538 -13.3733 -13.2066 -13.0754 -12.8066 -12.6239 -12.3093 -12.1222 -12.0108 -11.7665 -11.5813 -11.2279 -11.1245 -10.8691 -10.3152 -9.5759 -9.4372 -9.3709 -8.7818 0.3993 1.5302 2.5837 3.1844 3.2678 3.5097 3.6778 3.8737 3.9249 4.2259 4.3982 4.4535 4.5197 4.7601 4.8824 5.0288 5.0845 5.3141 5.3583 5.4666 5.5138 5.6225 5.7439 5.8838 5.9493 6.2212 6.2434 6.4195 6.5689 6.7387 6.9324 7.0683 7.2896 7.4379 7.4794 7.6077 7.7568 7.8171 8.0567 8.1775 8.3211 8.4733 8.5552 8.6213 8.7027 8.8033 8.9264 9.0245 9.1029 9.2702 9.4803 9.5954 9.8913 9.9430 10.1088 10.3189 10.3657 10.6618 10.7656 10.9276 10.9951 11.0585 11.2723 11.4994 11.7207 11.9859 12.0475 12.1470 12.2018 12.3015 12.5455 12.6615 12.6665 12.7969 13.0792 13.1992 13.3015 13.3325 13.4003 13.5599 13.6481 13.7348 13.7941 13.9735 14.0170 14.2129 14.3202 14.4752 14.6286 14.6579 14.8549 14.9296 15.0110 15.0838 15.2194 15.3550 15.5034 15.6197 15.7221 15.8117 15.9452 15.9565 16.1048 16.2118 16.5045 16.6465 16.7700 16.9277 17.2410 17.4370 17.5792 17.9894 18.1176 18.2605 18.6107 18.7014 18.8996 19.1310 19.1916 19.4629 19.6072 19.8650 20.1152 20.1452 20.3037 20.3707 20.5957 20.9034 21.0995 21.2208 21.3170 21.5861 21.6985 21.8976 21.9421 22.1112 22.2199 22.3681 22.5315 22.8626 23.0330 23.0431 23.1453 23.3647 23.5845 23.8428 23.9937 24.2166 24.5525 24.6520 24.8405 24.9577 25.0228 25.1705 25.2732 25.5772 25.6774 25.7214 25.8797 26.0880 26.5222 26.6683 26.8973 27.0751 27.3328 27.3725 27.5571 27.9363 28.2349 28.3126 28.5328 28.6419 28.6715 28.7704 29.1418 29.2649 29.3373 29.5481 29.5977 29.7734 29.9145 30.1225 30.3339 30.5442 30.7562 30.9512 31.1095 31.5856 31.7883 31.9979 32.1749 32.2691 32.3814 32.4382 32.9283 33.0189 33.1298 33.3669 33.4738 33.5936 33.8049 34.1768 34.3977 34.6493 34.8963 34.9491 35.0370 35.0969 35.1633 35.5970 35.6676 35.9580 35.9958 36.1377 36.4486 36.6939 36.9062 36.9774 37.3177 37.5011 37.6396 37.9368 38.0415 38.2857 38.4971 38.6243 38.6645 39.0619 39.1557 39.2566 39.6247 39.8170 39.9032 40.2944 40.3470 40.5404 40.6416 40.8183 41.0729 41.2403 41.3452 41.5322 41.7507 41.8648 41.9578 42.0832 42.1140 42.2980 42.6163 42.6779 42.7738 42.9355 43.1122 43.1723 43.2631 43.4992 43.8823 43.9696 44.1233 44.1822 44.2956 44.4204 44.7654 44.9293 44.9453 45.2050 45.4470 45.4567 45.6194 45.7827 46.1526 46.2665 46.5231 46.5660 46.7069 47.0078 47.1399 47.3538 47.4955 47.5816 47.7933 48.3440 48.4915 48.6818 48.9032 49.2722 49.5544 49.7742 49.9798 50.4125 50.4409 50.8374 50.9536 51.1346 51.3644 51.7331 51.7863 52.1438 52.5133 52.9027 52.9507 53.2854 53.5109 53.9809 54.3850 54.5135 54.8359 55.0981 55.4687 55.7395 55.9324 56.0872 56.5415 56.7335 56.9326 56.9905 57.1997 57.4508 57.9144 57.9618 58.2543 58.5104 58.6437 58.9649 59.1120 59.4374 59.7153 59.8266 60.2895 60.6872 61.0242 61.2103 61.9156 62.2982 62.3366 63.0994 63.3792 63.4903 63.8325 64.0224 64.4259 64.5167 64.8040 65.1572 65.3589 65.8095 66.2954 66.5061 66.7001 66.8352 67.0633 67.1008 67.7498 68.1518 68.5888 68.7442 68.8463 68.9445 69.9055 70.3458 70.4661 70.7215 70.9850 71.0745 71.5021 71.6583 71.8804 72.1696 72.4731 72.8137 72.9047 73.6363 73.7500 73.9949 74.3138 74.3904 74.7599 74.8524 75.0683 75.2999 75.3484 75.8856 75.9114 76.9821 77.1119 77.3162 77.4547 77.6395 77.7244 78.1698 78.3483 78.5585 78.9708 79.1478 79.2386 79.4737 79.5656 79.7615 79.8726 80.0885 80.2894 80.6224 80.7611 80.8802 81.0630 81.2577 81.3397 81.5144 81.6539 81.7509 82.4108 82.4373 82.6110 82.7616 83.0563 83.2849 83.4717 83.6057 83.8739 83.9970 84.0513 84.3221 84.3879 84.6241 84.6954 84.8288 85.2542 85.2989 85.4354 85.5989 85.7559 85.8270 86.1022 86.2605 86.3992 86.6236 86.7904 86.9099 87.0536 87.3616 87.5791 87.8296 87.9828 88.1676 88.2607 88.4348 88.4834 88.6822 89.0746 89.1860 89.3013 89.5385 89.5964 89.7894 89.8529 90.0061 90.1521 90.5543 90.6726 90.9139 91.0907 91.2010 91.4725 91.9880 92.1454 92.2890 92.4285 92.6101 92.8286 93.1307 93.3627 93.5618 93.6415 94.2321 94.2722 94.3939 94.4895 94.6780 94.9671 95.1305 95.3448 95.5190 95.7916 96.2141 96.9915 97.2798 97.3925 97.6006 97.9608 98.0742 98.1331 98.3176 98.4011 98.5964 98.9141 98.9447 99.1350 99.5221 99.7757 100.0244 100.2924 100.3564 100.5646 100.8863 101.1728 101.2435 101.3666 101.6311 101.8183 101.9797 102.3459 102.5394 102.9866 103.1092 103.2259 103.4456 103.8613 104.3089 104.3559 104.7497 105.1827 105.4187 105.5784 105.6204 105.6327 105.7761 105.8914 106.3135 106.6489 106.6908 106.8213 106.9296 106.9938 107.3498 107.3625 107.8598 108.0611 108.3830 108.6915 108.9075 108.9538 109.1588 109.5144 109.6994 109.9737 110.1739 110.4487 110.7343 111.0467 111.1763 111.2990 111.4325 111.7842 111.9832 112.1651 112.5857 112.7587 113.1167 113.2516 113.4304 113.7171 113.7450 113.8067 114.1563 114.3204 114.5659 114.7341 114.8186 115.0851 115.3514 115.8433 116.1191 116.2444 116.3987 117.4160 117.5313 117.6121 117.8034 118.0234 118.4856 118.5820 118.8842 118.9393 119.1722 119.3775 119.5162 120.0643 120.1556 120.4637 120.5216 121.1552 121.2239 121.3871 121.5320 121.6500 122.2537 122.4731 122.7044 123.2329 123.5984 124.4359 124.6977 124.8184 126.0506 126.2119 126.5700 126.7965 126.9720 127.0505 127.3255 128.0601 128.2671 128.6186 128.6292 129.1313 129.2474 129.2775 129.8606 130.3083 131.2156 131.6854 132.1592 132.4222 132.5800 132.9886 133.1092 133.2387 133.4144 133.6082 133.7432 133.9003 134.2636 134.2892 134.4392 134.6682 134.9684 135.0191 135.5377 135.8947 136.7805 137.0401 137.2198 137.9902 138.2857 138.4039 138.4534 138.6664 138.7512 139.2867 140.0168 140.9704 141.3850 142.0617 142.5692 142.8431 143.0338 143.3958 143.4976 143.7945 143.9159 144.3176 144.4300 144.6996 144.9426 145.1453 145.5889 146.7551 147.1507 147.5006 147.6668 148.0358 148.1370 148.2723 148.3970 148.4474 148.5098 148.6152 148.7470 148.9326 149.1797 149.4764 149.8714 150.5351 150.8320 150.9146 151.0458 151.1555 151.7051 152.2261 152.3943 152.5236 153.2039 153.4522 153.5973 154.5023 154.6867 155.0383 155.5072 155.9380 156.1169 156.4257 156.7301 156.9255 158.0390 158.1836 158.5442 159.1352 159.5149 160.7853 160.9691 161.6570 162.3378 163.0474 163.3018 163.4969 164.8182 165.8612 166.1966 166.6573 167.6493 168.3247 169.0998 170.2938 171.7378 172.2547 172.6161 173.5445 177.8745 179.4229 180.1265 180.5335 182.3290 183.1597 183.6997 184.7799 185.2151 185.6021 186.0589 186.6596 186.9995 188.0877 188.4746 188.8831 189.1922 190.0323 191.0625 192.0196 192.6722 193.8810 194.4291 196.2970 198.2762 199.0413 199.7033 201.7524 202.5119 203.9090 215.8679 215.9716 229.6186 232.3177 246.3559 246.6868 259.9415 446.1628 525.5104 622.7704 628.9238 633.3477 634.5283 635.3745 636.4264 637.1250 637.4084 640.0046 643.5795 646.4686 646.7756 660.3048 880.4440 1203.2756 1204.5404 1206.9824 1208.4463 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.412362 0.680970 -0.306958 -0.335576 -0.307140 -0.156452 -0.242430 0.388699 -0.018250 0.343829 -0.298814 0.022343 0.027262 -0.179161 -0.192572 -0.163889 -0.159329 -0.238063 -0.244798 -0.123743 0.171123 0.105814 0.121323 0.096534 0.106603 0.146584 0.147866 0.088706 0.090485 0.084338 0.105135 0.090853 0.085970 0.157654 0.157138 0.160306 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 16.4124 14.3190 8.3070 8.3356 8.3071 8.1565 7.2424 5.6113 6.0182 5.6562 6.2988 5.9777 5.9727 6.1792 6.1926 6.1639 6.1593 6.2381 6.2448 6.1237 0.8289 0.8942 0.8787 0.9035 0.8934 0.8534 0.8521 0.9113 0.9095 0.9157 0.8949 0.9091 0.9140 0.8423 0.8429 0.8397 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4124 0.6810 -0.3070 -0.3356 -0.3071 -0.1565 -0.2424 0.3887 -0.0182 0.3438 -0.2988 0.0223 0.0273 -0.1792 -0.1926 -0.1639 -0.1593 -0.2381 -0.2448 -0.1237 0.1711 0.1058 0.1213 0.0965 0.1066 0.1466 0.1479 0.0887 0.0905 0.0843 0.1051 0.0909 0.0860 0.1577 0.1571 0.1603 2.0638 5.5453 2.1438 2.1089 2.0737 2.2348 2.7247 3.6551 3.6861 4.0440 3.9451 3.8205 3.8634 3.9500 3.9696 3.9205 3.9203 3.9478 3.8936 3.8926 0.9963 1.0028 0.9948 1.0108 0.9909 1.0071 1.0179 1.0073 1.0035 1.0083 1.0102 1.0068 1.0153 0.9937 0.9946 0.9893 2.0638 5.5453 2.1438 2.1089 2.0737 2.2348 2.7247 3.6551 3.6861 4.0440 3.9451 3.8205 3.8634 3.9500 3.9696 3.9205 3.9203 3.9478 3.8936 3.8926 0.9963 1.0028 0.9948 1.0108 0.9909 1.0071 1.0179 1.0073 1.0035 1.0083 1.0102 1.0068 1.0153 0.9937 0.9946 0.9893 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9799 1.0089 1.2443 1.1532 1.0607 0.8267 0.8621 0.9419 1.1274 0.1145 1.5739 0.9381 1.5882 1.3530 1.3795 1.2941 0.9448 0.9743 0.9850 0.9759 0.9603 0.9963 0.9781 1.4624 0.9817 1.4607 0.9655 1.3973 0.9826 1.4079 0.9828 0.9827 0.9900 0.9867 0.9819 0.9865 0.9819 0.9768 0 1 1 2 1 3 1 4 2 9 3 11 4 12 5 6 5 7 6 7 6 9 7 8 7 10 8 13 8 14 9 10 10 20 11 17 11 21 11 22 12 18 12 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015816727 -1600.402290451495 6.70769 -4.59237 2.11531 -3.68353 2.86882 -0.81471 -9.27326 8.24293 -1.03033 2.48996 6.32897